2-[3-(5',5'-dimethylspiro[adamantane-2,12'-fluoreno[2,1-b][1]benzosilole]-9'-yl)phenyl]-4-phenyl-6-pyren-1-yl-1,3,5-triazine

C61H47N3Si — CID 168834361

About 2-[3-(5',5'-dimethylspiro[adamantane-2,12'-fluoreno[2,1-b][1]benzosilole]-9'-yl)phenyl]-4-phenyl-6-pyren-1-yl-1,3,5-triazine

2-[3-(5',5'-dimethylspiro[adamantane-2,12'-fluoreno[2,1-b][1]benzosilole]-9'-yl)phenyl]-4-phenyl-6-pyren-1-yl-1,3,5-triazine (PubChem CID 168834361) has the molecular formula C61H47N3Si and a molecular weight of 850.15 g/mol. Its IUPAC name is 2-[3-(5',5'-dimethylspiro[adamantane-2,12'-fluoreno[2,1-b][1]benzosilole]-9'-yl)phenyl]-4-phenyl-6-pyren-1-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(5',5'-dimethylspiro[adamantane-2,12'-fluoreno[2,1-b][1]benzosilole]-9'-yl)phenyl]-4-phenyl-6-pyren-1-yl-1,3,5-triazine
• PubChem CID: 168834361
• Molecular Formula: C61H47N3Si
• Molecular Weight: 850.15 g/mol
• Exact Mass: 849.35
• IUPAC Name: 2-[3-(5',5'-dimethylspiro[adamantane-2,12'-fluoreno[2,1-b][1]benzosilole]-9'-yl)phenyl]-4-phenyl-6-pyren-1-yl-1,3,5-triazine
• SMILES: C[Si]1(C)c2ccccc2-c2c1ccc1c2C2(c3ccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7ccc8cccc9ccc6c7c89)n5)c4)cc3-1)C1CC3CC(C1)CC2C3
• InChI: InChI=1S/C61H47N3Si/c1-65(2)52-17-7-6-16-49(52)56-53(65)27-25-47-50-34-42(22-26-51(50)61(57(47)56)44-29-35-28-36(31-44)32-45(61)30-35)41-14-9-15-43(33-41)59-62-58(40-10-4-3-5-11-40)63-60(64-59)48-24-21-39-19-18-37-12-8-13-38-20-23-46(48)55(39)54(37)38/h3-27,33-36,44-45H,28-32H2,1-2H3
• InChIKey: ZRKSHASTMLYIQE-UHFFFAOYSA-N
• XLogP: 13.96
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.15
LogP ≤ 5	13.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5',5'-dimethylspiro[adamantane-2,12'-fluoreno[2,1-b][1]benzosilole]-9'-yl)phenyl]-4-phenyl-6-pyren-1-yl-1,3,5-triazine?

The IUPAC name of 2-[3-(5',5'-dimethylspiro[adamantane-2,12'-fluoreno[2,1-b][1]benzosilole]-9'-yl)phenyl]-4-phenyl-6-pyren-1-yl-1,3,5-triazine (CID 168834361) is 2-[3-(5',5'-dimethylspiro[adamantane-2,12'-fluoreno[2,1-b][1]benzosilole]-9'-yl)phenyl]-4-phenyl-6-pyren-1-yl-1,3,5-triazine.

What is the SMILES notation for 2-[3-(5',5'-dimethylspiro[adamantane-2,12'-fluoreno[2,1-b][1]benzosilole]-9'-yl)phenyl]-4-phenyl-6-pyren-1-yl-1,3,5-triazine?

The canonical SMILES for 2-[3-(5',5'-dimethylspiro[adamantane-2,12'-fluoreno[2,1-b][1]benzosilole]-9'-yl)phenyl]-4-phenyl-6-pyren-1-yl-1,3,5-triazine is C[Si]1(C)c2ccccc2-c2c1ccc1c2C2(c3ccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7ccc8cccc9ccc6c7c89)n5)c4)cc3-1)C1CC3CC(C1)CC2C3.

What is the InChIKey of 2-[3-(5',5'-dimethylspiro[adamantane-2,12'-fluoreno[2,1-b][1]benzosilole]-9'-yl)phenyl]-4-phenyl-6-pyren-1-yl-1,3,5-triazine?

The InChIKey is ZRKSHASTMLYIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H47N3Si/c1-65(2)52-17-7-6-16-49(52)56-53(65)27-25-47-50-34-42(22-26-51(50)61(57(47)56)44-29-35-28-36(31-44)32-45(61)30-35)41-14-9-15-43(33-41)59-62-58(40-10-4-3-5-11-40)63-60(64-59)48-24-21-39-19-18-37-12-8-13-38-20-23-46(48)55(39)54(37)38/h3-27,33-36,44-45H,28-32H2,1-2H3.

What are the key properties of 2-[3-(5',5'-dimethylspiro[adamantane-2,12'-fluoreno[2,1-b][1]benzosilole]-9'-yl)phenyl]-4-phenyl-6-pyren-1-yl-1,3,5-triazine?

2-[3-(5',5'-dimethylspiro[adamantane-2,12'-fluoreno[2,1-b][1]benzosilole]-9'-yl)phenyl]-4-phenyl-6-pyren-1-yl-1,3,5-triazine has a molecular weight of 850.15 g/mol, XLogP of 13.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(5',5'-dimethylspiro[adamantane-2,12'-fluoreno[2,1-b][1]benzosilole]-9'-yl)phenyl]-4-phenyl-6-pyren-1-yl-1,3,5-triazine is sourced from PubChem (CID 168834361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).